Datasets:
zpn
/

Tasks:
Other
Multilinguality:
monolingual
Size Categories:
n<1K
Language Creators:
machine-generated
Annotations Creators:
machine-generated
ArXiv:
License:
smiles
stringlengths
1
97
selfies
stringlengths
3
508
target
float64
-4.23
2.15
CC(C)=CCCC(C)=CC=O
[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=O]
0.390413
C=CCCC
[C][=C][C][C][C]
0.090421
CCCCCCCCCCCCCC
[C][C][C][C][C][C][C][C][C][C][C][C][C][C]
-2.464346
CC(C)Cl
[C][C][Branch1][C][C][Cl]
0.70492
CCC(C)CO
[C][C][C][Branch1][C][C][C][O]
1.159746
CCCCCCCCCC(C)O
[C][C][C][C][C][C][C][C][C][C][Branch1][C][C][O]
-0.035382
CCOP(=S)(OCC)SCSCC
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][C]
-0.601495
CCCCCCCO
[C][C][C][C][C][C][C][O]
0.511377
CCCCCCCC(=O)OC
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
-0.146669
CCOP(=S)(OCC)SCSC(C)(C)C
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][Branch1][C][C][Branch1][C][C][C]
-0.913583
C=C(Cl)Cl
[C][=C][Branch1][C][Cl][Cl]
0.593633
CCCCC=O
[C][C][C][C][C][=O]
0.975881
CCCCCCCI
[C][C][C][C][C][C][C][I]
-0.940195
C=CCCCO
[C][=C][C][C][C][O]
1.314581
CC(C)OC=O
[C][C][Branch1][C][C][O][C][=O]
1.082329
CCCCCC(C)O
[C][C][C][C][C][C][Branch1][C][C][O]
0.63718
C#CCCCCCC
[C][#C][C][C][C][C][C][C]
-0.383759
CC(C)CCC(C)(C)C
[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
-1.056321
CCCC(C)=O
[C][C][C][C][Branch1][C][C][=O]
1.295226
CCCOC(=O)CC
[C][C][C][O][C][=Branch1][C][=O][C][C]
0.990396
CCC(Br)(CC)C(=O)NC(N)=O
[C][C][C][Branch1][C][Br][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O]
0.090421
CCCCC(=O)OCC
[C][C][C][C][C][=Branch1][C][=O][O][C][C]
0.29848
CC(=O)OCCC(C)C
[C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C]
0.458153
CCCBr
[C][C][C][Br]
0.550086
COP(=S)(OC)SCC(=O)N(C)C=O
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=O]
0.421864
NC(N)=S
[N][C][Branch1][C][N][=S]
1.541994
ClC(Cl)(Cl)C(Cl)(Cl)Cl
[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
-0.388598
CCC[N+](=O)[O-]
[C][C][C][N+1][=Branch1][C][=O][O-1]
1.000073
CCCOC(C)C
[C][C][C][O][C][Branch1][C][C][C]
0.73879
ClCCl
[Cl][C][Cl]
1.082329
COC=O
[C][O][C][=O]
1.667797
CC(C)C
[C][C][Branch1][C][C][C]
0.153323
CCCCC
[C][C][C][C][C]
-0.151507
C=C(C)CCC
[C][=C][Branch1][C][C][C][C][C]
-0.078929
CC(C)C(C)C(C)C
[C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][C]
-0.935357
C=CCCCCCCCC
[C][=C][C][C][C][C][C][C][C][C]
-1.278896
CC(=O)OCC(COC(C)=O)OC(C)=O
[C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]
1.096845
CCCCCCCBr
[C][C][C][C][C][C][C][Br]
-0.756329
CCOC(=O)CC(=O)OCC
[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C]
0.990396
C/C=C/CC
[C][/C][=C][/C][C]
0.158161
ClC=C(Cl)Cl
[Cl][C][=C][Branch1][C][Cl][Cl]
0.438799
CO
[C][O]
2.146816
CCC(C)=O
[C][C][C][Branch1][C][C][=O]
1.638765
CCCCCCO
[C][C][C][C][C][C][O]
0.787176
CCCCCCl
[C][C][C][C][C][Cl]
0.066228
C=CC=C
[C][=C][C][=C]
0.482346
CCCOC(C)=O
[C][C][C][O][C][Branch1][C][C][=O]
1.038782
NC(=O)CCl
[N][C][=Branch1][C][=O][C][Cl]
1.377482
CCCCCC=O
[C][C][C][C][C][C][=O]
0.758145
CC(C)=CCC/C(C)=C\CO
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][O]
0.19687
CC[N+](=O)[O-]
[C][C][N+1][=Branch1][C][=O][O-1]
1.280711
CCCC(C)(COC(N)=O)COC(N)=O
[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O]
0.512829
CI
[C][I]
0.903302
CCCCC(=O)CCCC
[C][C][C][C][C][=Branch1][C][=O][C][C][C][C]
0.138807
CCC(C)CC
[C][C][C][Branch1][C][C][C][C]
-0.393436
N#CCCl
[N][#C][C][Cl]
1.342645
CCCCCCCCC(=O)OCC
[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
-0.451499
CCC(C)Cl
[C][C][C][Branch1][C][C][Cl]
0.438799
C#CCCCC
[C][#C][C][C][C][C]
0.245256
C#CCCCCCCC
[C][#C][C][C][C][C][C][C][C]
-0.664396
CC(C)OC(C)C
[C][C][Branch1][C][C][O][C][Branch1][C][C][C]
0.854916
CNN
[C][N][N]
2.035529
C#CC
[C][#C][C]
1.188778
CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C
[C][C][N][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
-0.261827
C=CC=O
[C][=C][C][=O]
1.662958
CCCCl
[C][C][C][Cl]
0.675889
CCOC(C)=O
[C][C][O][C][Branch1][C][C][=O]
1.367805
CCCC(C)(C)C
[C][C][C][C][Branch1][C][C][Branch1][C][C][C]
-0.722459
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C]
-0.497949
C=CC(=C)C
[C][=C][C][=Branch1][C][=C][C]
0.404929
C=CC(C)(O)CCC=C(C)C
[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C]
0.424283
OCC(O)C(O)C(O)C(O)CO
[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]
1.416191
CCCC(=O)CCC
[C][C][C][C][=Branch1][C][=O][C][C][C]
0.758145
CC(=O)C(C)(C)C
[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C]
1.038782
N#CC(Cl)(Cl)Cl
[N][#C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0.338156
CCCCCCCCC(C)=O
[C][C][C][C][C][C][C][C][C][Branch1][C][C][=O]
-0.20957
CSC
[C][S][C]
1.169424
CCOC(N)=O
[C][C][O][C][Branch1][C][N][=O]
1.798438
CC(C)C(O)C(C)C
[C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C]
0.796853
CCCCBr
[C][C][C][C][Br]
0.240417
CC(=O)CC(C)C
[C][C][=Branch1][C][=O][C][C][Branch1][C][C][C]
1.029105
OCC(O)C(O)C(O)C(O)CO
[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]
1.914564
CCS
[C][C][S]
1.096845
ClCC(Cl)Cl
[Cl][C][C][Branch1][C][Cl][Cl]
0.67105
CCCCCCCCl
[C][C][C][C][C][C][C][Cl]
-0.548271
ClC(Cl)C(Cl)Cl
[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl]
0.545247
CCN(CC)C(=O)C(Cl)=CCOP(=O)(OC)OC
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
1.640217
CCCCCCCl
[C][C][C][C][C][C][Cl]
-0.122476
CCCCCCCCCCCCCCCCCCCCCCCCCC
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
-2.645309
CC(Cl)Cl
[C][C][Branch1][C][Cl][Cl]
0.762983
ClC(Cl)(Cl)Cl
[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0.269449
COC(C)(C)C
[C][O][C][Branch1][C][C][Branch1][C][C][C]
1.271034
CCCCCCCCCCCCCCCCO
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
-1.999843
CCC(C)(C)CO
[C][C][C][Branch1][C][C][Branch1][C][C][C][O]
0.883948
CCCOC(=O)CCC
[C][C][C][O][C][=Branch1][C][=O][C][C][C]
0.540409
CCCOC=O
[C][C][C][O][C][=O]
1.150069
CC(C)CC(C)C
[C][C][Branch1][C][C][C][C][Branch1][C][C][C]
-0.674074
CCCCCCCCCC(=O)OCC
[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
-0.596656
CCCOCC
[C][C][C][O][C][C]
1.067813
CC(C)O
[C][C][Branch1][C][C][O]
1.595218

Dataset Card for delaney

Dataset Summary

delaney (aka. ESOL) is a dataset included in MoleculeNet. Water solubility data(log solubility in mols per litre) for common organic small molecules.

Dataset Structure

Data Fields

Each split contains

  • smiles: the SMILES representation of a molecule
  • selfies: the SELFIES representation of a molecule
  • target: log solubility in mols per litre

Data Splits

The dataset is split into an 80/10/10 train/valid/test split using scaffold split.

Source Data

Initial Data Collection and Normalization

Data was originially generated by the Pande Group at Standford

Licensing Information

This dataset was originally released under an MIT license

Citation Information

@misc{https://doi.org/10.48550/arxiv.1703.00564,
  doi = {10.48550/ARXIV.1703.00564},
  
  url = {https://arxiv.org/abs/1703.00564},
  
  author = {Wu, Zhenqin and Ramsundar, Bharath and Feinberg, Evan N. and Gomes, Joseph and Geniesse, Caleb and Pappu, Aneesh S. and Leswing, Karl and Pande, Vijay},
  
  keywords = {Machine Learning (cs.LG), Chemical Physics (physics.chem-ph), Machine Learning (stat.ML), FOS: Computer and information sciences, FOS: Computer and information sciences, FOS: Physical sciences, FOS: Physical sciences},
  
  title = {MoleculeNet: A Benchmark for Molecular Machine Learning},
  
  publisher = {arXiv},
  
  year = {2017},
  
  copyright = {arXiv.org perpetual, non-exclusive license}
}

Contributions

Thanks to @zanussbaum for adding this dataset.

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